N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(cyclopropylmethyl)-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide

C28H26ClF2N3O4 — CID 169319018

IUPACN-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(cyclopropylmethyl)-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide
SMILESCc1ccn(CC2CC2)c(=O)c1N1C[C@@H](c2ccc(Cl)cc2)[C@H](NC(=O)c2ccc(OC(F)F)cc2)C1=O
InChIInChI=1S/C28H26ClF2N3O4/c1-16-12-13-33(14-17-2-3-17)27(37)24(16)34-15-22(18-4-8-20(29)9-5-18)23(26(34)36)32-25(35)19-6-10-21(11-7-19)38-28(30)31/h4-13,17,22-23,28H,2-3,14-15H2,1H3,(H,32,35)/t22-,23-/m0/s1
InChIKeyDLANPTIUUZTZIW-GOTSBHOMSA-N
MW541.98 g/mol
LogP4.75
Rot. Bonds8

About N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(cyclopropylmethyl)-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide

N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(cyclopropylmethyl)-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide (PubChem CID 169319018) has the molecular formula C28H26ClF2N3O4 and a molecular weight of 541.98 g/mol. Its IUPAC name is N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(cyclopropylmethyl)-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(cyclopropylmethyl)-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide
PubChem CID169319018
Molecular FormulaC28H26ClF2N3O4
Molecular Weight541.98 g/mol
Exact Mass541.16
IUPAC NameN-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(cyclopropylmethyl)-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide
SMILESCc1ccn(CC2CC2)c(=O)c1N1C[C@@H](c2ccc(Cl)cc2)[C@H](NC(=O)c2ccc(OC(F)F)cc2)C1=O
InChIInChI=1S/C28H26ClF2N3O4/c1-16-12-13-33(14-17-2-3-17)27(37)24(16)34-15-22(18-4-8-20(29)9-5-18)23(26(34)36)32-25(35)19-6-10-21(11-7-19)38-28(30)31/h4-13,17,22-23,28H,2-3,14-15H2,1H3,(H,32,35)/t22-,23-/m0/s1
InChIKeyDLANPTIUUZTZIW-GOTSBHOMSA-N
XLogP4.75
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.98
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(cyclopropylmethyl)-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide?
The IUPAC name of N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(cyclopropylmethyl)-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide (CID 169319018) is N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(cyclopropylmethyl)-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide.
What is the SMILES notation for N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(cyclopropylmethyl)-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide?
The canonical SMILES for N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(cyclopropylmethyl)-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide is Cc1ccn(CC2CC2)c(=O)c1N1C[C@@H](c2ccc(Cl)cc2)[C@H](NC(=O)c2ccc(OC(F)F)cc2)C1=O.
What is the InChIKey of N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(cyclopropylmethyl)-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide?
The InChIKey is DLANPTIUUZTZIW-GOTSBHOMSA-N. The full InChI is InChI=1S/C28H26ClF2N3O4/c1-16-12-13-33(14-17-2-3-17)27(37)24(16)34-15-22(18-4-8-20(29)9-5-18)23(26(34)36)32-25(35)19-6-10-21(11-7-19)38-28(30)31/h4-13,17,22-23,28H,2-3,14-15H2,1H3,(H,32,35)/t22-,23-/m0/s1.
What are the key properties of N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(cyclopropylmethyl)-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide?
N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(cyclopropylmethyl)-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide has a molecular weight of 541.98 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(cyclopropylmethyl)-4-methyl-2-oxo-3-pyridinyl]-2-oxopyrrolidin-3-yl]-4-(difluoromethoxy)benzamide is sourced from PubChem (CID 169319018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).